(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

C17H24F2N4O2 — CID 171328398

IUPAC(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCOc1cc(NC2CCN(C(=O)C3CCC(F)(F)CC3)CC2)ncn1
InChIInChI=1S/C17H24F2N4O2/c1-25-15-10-14(20-11-21-15)22-13-4-8-23(9-5-13)16(24)12-2-6-17(18,19)7-3-12/h10-13H,2-9H2,1H3,(H,20,21,22)
InChIKeyHCIQNJDUFZPNJP-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.71
Rot. Bonds4

About (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 171328398) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID171328398
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCOc1cc(NC2CCN(C(=O)C3CCC(F)(F)CC3)CC2)ncn1
InChIInChI=1S/C17H24F2N4O2/c1-25-15-10-14(20-11-21-15)22-13-4-8-23(9-5-13)16(24)12-2-6-17(18,19)7-3-12/h10-13H,2-9H2,1H3,(H,20,21,22)
InChIKeyHCIQNJDUFZPNJP-UHFFFAOYSA-N
XLogP2.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 171328398) is (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is COc1cc(NC2CCN(C(=O)C3CCC(F)(F)CC3)CC2)ncn1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is HCIQNJDUFZPNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-25-15-10-14(20-11-21-15)22-13-4-8-23(9-5-13)16(24)12-2-6-17(18,19)7-3-12/h10-13H,2-9H2,1H3,(H,20,21,22).
What are the key properties of (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 354.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 171328398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).